9839057
  -OEChem-04232422173D

 29 31  0     1  0  0  0  0  0999 V2000
    3.8340   -0.8674   -0.5952 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097   -2.1668    0.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.9846   -0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    1.1176   -0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    0.2578    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    0.5871    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530    0.7622   -0.4592 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3331    1.2660    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -1.0684    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -1.4481    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    0.8863   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -0.4399   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -0.5070   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    2.6845    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -2.8666   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351    3.0693    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -3.2513    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -0.1936    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685    1.5057    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640    1.5753   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475   -0.3815   -2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -1.3706   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -0.7400   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    3.3482    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994   -3.5323   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909    1.2944   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    1.9893    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    4.0277   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086   -4.2096    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9839057

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
7
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
11 0.14
12 0.11
14 -0.15
15 -0.15
16 -0.01
17 -0.01
2 -0.28
24 0.15
25 0.15
26 0.36
27 0.36
28 0.15
29 0.15
3 -0.28
4 -0.99
5 -0.14
6 0.14
7 0.27
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
5 2 9 10 15 17 rings
5 3 8 11 14 16 rings
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
009621D100000001

> <PUBCHEM_MMFF94_ENERGY>
15.9227

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.796

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18057879148001592359
10967382 1 18338520720641167154
11680986 33 18269557311654244352
12553582 1 18124026837069800263
12730499 353 18333447630616422373
13140716 1 18410579521733613298
13380535 76 18124022688036505120
13380536 305 18410293609723395497
14614273 12 17545886391507167584
14790565 3 18194707911496810136
14911166 2 18410301276625050030
15490181 8 18195796599373626089
16945 1 18338244764755382730
18186145 218 18410283723009445181
193761 8 18050855708425454674
19591789 44 18265624345408171635
20510252 161 17117487013362209528
20905425 154 17693658117555659222
21029758 11 18343023255544123944
21524375 3 18116138051530523417
21634736 98 18200016464977263175
221490 88 18337677520077674203
22182313 1 18124893493035330494
22289505 5 17974276635059658581
2334 1 18194973061127846018
23388829 49 18122622756399646322
23402539 116 18270675356071456830
23558518 356 17828481702142495346
23559900 14 18054249858699856892
23566358 2 18124609827477638686
23598291 2 18131062723998705197
238 59 17756662496106437583
25 1 18334575703096130839
2748010 2 18266753556755489114
3060560 45 18410003313057880575
3250762 1 18050574237648785222
34934 24 17979355257313334649
350125 39 18120388797611102827
589210 1 18050289468463735590
7832392 63 18270392772919220141
84936 182 18202275935761203921

> <PUBCHEM_SHAPE_MULTIPOLES>
339.07
5.01
3.67
0.84
2.7
0.14
-0.13
-0.56
-1.51
-1.59
0.39
0.32
0.1
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.595

> <PUBCHEM_SHAPE_VOLUME>
192

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$